GENERAL INFO

Title: florasulam_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431406
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H8F3N5O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2219 7.9246 2.3164 9.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0707 -140.0358 -144.7590 2.6764 12.3958 -3.5350

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159544 Eh
Zero-point correction 0.209080 Eh
Thermal correction to Energy 0.229341 Eh
Thermal correction to Enthalpy 0.230285 Eh
Thermal correction to Gibbs Free Energy 0.157859 Eh
Sum of electronic and zero-point Energies -1659.312515 Eh
Sum of electronic and thermal Energies -1659.292255 Eh
Sum of electronic and thermal Enthalpies -1659.291311 Eh
Sum of electronic and thermal Free Energies -1659.363736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2219 7.9246 2.3164 9.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0707 -140.0357 -144.7590 2.6764 12.3958 -3.5350

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159544 Eh

Energy Value Units
HF -1659.5215954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2219 7.9246 2.3164 9.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0707 -140.0357 -144.7590 2.6764 12.3958 -3.5350

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159544 Eh

Energy Value Units
HF -1659.5215954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2219 7.9246 2.3164 9.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0707 -140.0357 -144.7590 2.6764 12.3958 -3.5350

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1659.66527324 Eh

Energy Value Units
HF -1659.6652732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0145 7.5692 2.2447 8.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3121 -139.1330 -143.4772 2.3887 11.8164 -3.8366

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